Molecule card · MolClass #43408
858457
858457: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 858457Mitochondrial Fusion · compound_name
- MolClass ID
- 43408
- InChIKey
- WVWCPWNZJHBXJB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2C(=O)NC(C)C2(c1ccccc1)
- Standard InChI
- InChI=1S/C14H17NO3/c1-3-18-14(17)12-11(9(2)15-13(12)16)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3,(H,15,16)
- Stored Murcko scaffold
- c1ccc(cc1)C2C[CH]NC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.863
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 858457